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Split TopologyInformation into its own header
2018-07-11
Mark Ab
r
aham
Split Top
o
logyInformation in
t
o its own header
commit
|
commitdiff
|
tree
2018-07-10
Mark Abra
h
am
Ad
d
infrastructure for tools cleanup
commit
|
commitdiff
|
tree
2018-07-08
Mark Abraham
Clar
i
fy the
implementat
i
on of sele
c
tion -ofpdb
output
commit
|
commitdiff
|
tree
2018-07-06
M
ark A
b
raham
Use
f
e
wer gcc-4
.
8 config
u
ra
t
i
ons
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
F
ix warnings
in in
t
ernal xdr
c
od
e
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Merge "Mer
g
e
releas
e
-2018
into master"
commit
|
commitdiff
|
tree
2018-07-03
Mark Abraham
F
i
x clang CUDA build
commit
|
commitdiff
|
tree
2018-07-02
Mark
A
braham
Rem
o
ve s
o
me p
i
eces f
r
om
f
orce
r
ec
.
h
commit
|
commitdiff
|
tree
2018-06-29
M
ark Abraham
New quote f
r
om ISC2018
commit
|
commitdiff
|
tree
2018-06-25
Mark
Abr
a
ham
Test both internal and
e
xternal clFFT
b
uild in Jenki
n
s
commit
|
commitdiff
|
tree
2018-06-25
Mark Abraha
m
F
i
x
u
n
u
sed v
a
riable warnin
g
s
commit
|
commitdiff
|
tree
2018-06-22
Mark
A
b
r
aham
Update energy
a
nd trajectory frame types
commit
|
commitdiff
|
tree
2018-06-14
Ma
r
k
Abraham
Upd
a
ted to prepare fo
r
2018
.
3
r
e
lease
commit
|
commitdiff
|
tree
2018-06-14
Mark Abrah
a
m
Versio
n
2018
.
2
commit
|
commitdiff
|
tree
2018-06-13
Ma
r
k Ab
r
aham
Call
C
onstraints::setConstraints with other setup
code
commit
|
commitdiff
|
tree
2018-06-13
Mark A
b
rah
a
m
Fix prematu
r
e r
e
porti
n
g
of action w
h
en GPUs are not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Ma
r
k Abraham
Use i
n
i
tializer lists for Lincs and Task
commit
|
commitdiff
|
tree
2018-06-13
M
a
r
k Abraham
Use more contai
n
er
s
and views
f
or constraints
c
ode
commit
|
commitdiff
|
tree
2018-06-13
Mark Abra
h
am
Update
top-level README
commit
|
commitdiff
|
tree
2018-06-13
Mark Abr
a
ham
F
i
xe
d
d
ocumentation t
y
po
commit
|
commitdiff
|
tree
2018-06-13
Mark A
b
r
aha
m
Bum
p
lmf
i
t su
p
port to
version 7
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
More fixes to sui
t
gcc 8 for
d
ouble build
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
P
r
epare for
G
ROMACS 2
0
19 release not
e
s
commit
|
commitdiff
|
tree
2018-06-06
Mark Abraham
Move IMD initializati
o
n and
fu
s
e DD setup
commit
|
commitdiff
|
tree
2018-06-05
Ma
r
k Abra
h
am
F
ixed enema
t
w
h
e
n
.
edr had no matchin
g
e
n
ergy groups
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraha
m
Improved
d
ocs for gmx mindist
-pi
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Make proper BoxDeformation class
commit
|
commitdiff
|
tree
2018-06-05
M
ark Abra
h
am
Separate flexible constraint cou
n
ting
commit
|
commitdiff
|
tree
2018-06-05
M
a
rk Abraham
Make
Constraints
a proper class
commit
|
commitdiff
|
tree
2018-06-04
Mark A
b
raham
U
pda
t
e Aw
h
in
i
tialization and lifetime manageme
n
t
commit
|
commitdiff
|
tree
2018-06-04
Mark
Abraham
R
e
mo
v
e
r
edundant shell-code fatal errors
commit
|
commitdiff
|
tree
2018-05-25
M
a
r
k
Abra
h
am
C
lean up forc
e
.
h
and
i
t
s use
commit
|
commitdiff
|
tree
2018-05-24
Mark A
b
raham
Remove bDomDec from t_
f
or
c
erec
commit
|
commitdiff
|
tree
2018-05-24
Mark
Abraham
Move responsib
i
lity for bonded threading decomposition
commit
|
commitdiff
|
tree
2018-05-24
M
a
rk Abraham
Relocate GPU initialization
f
or PME
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Refor
m
Ewal
d
-module
c
make handli
n
g
commit
|
commitdiff
|
tree
2018-05-23
Mark
Abraham
Clean up PME testi
n
g
commit
|
commitdiff
|
tree
2018-05-04
Mar
k
Abraham
Merg
e
"Merge branc
h
release-201
8
"
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
More const
c
or
r
ec
t
ness
commit
|
commitdiff
|
tree
2018-05-03
Ma
r
k Abraham
Merge branch
release
-
2
018
commit
|
commitdiff
|
tree
2018-04-26
Mark Abra
h
am
Rever
t
"Tweak PME run mode checks"
commit
|
commitdiff
|
tree
2018-04-25
Mark Abraham
Re
f
actor SD up
d
a
te
commit
|
commitdiff
|
tree
2018-04-18
Mark Abr
a
ham
Introduce gmx_used_in_
d
ebug
commit
|
commitdiff
|
tree
2018-04-17
Mark
A
braham
S
h
ift
p
er
-
step control logic to do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Bre
a
k
apar
t
upda
t
e_constraints
commit
|
commitdiff
|
tree
2018-04-16
Mark
A
b
r
a
ham
Updated m
d
ru
n
comp
a
r
i
son inf
r
a
s
tr
u
cture
commit
|
commitdiff
|
tree
2018-04-13
M
ark Abraham
Me
r
ge
b
ranch release-2018
commit
|
commitdiff
|
tree
2018-04-13
M
a
rk Abrah
a
m
Clean
u
p
co
n
str
a
ints c
o
de
commit
|
commitdiff
|
tree
2018-04-12
Mark
Abrah
a
m
Remove use of where(), if DEBUG
etc
.
commit
|
commitdiff
|
tree
2018-04-12
M
ark Abraham
Reorganize energy ev
a
luat
i
o
n
for EM
commit
|
commitdiff
|
tree
2018-04-05
Mar
k
Abraha
m
Simplified handling of simulation
run
n
ers
commit
|
commitdiff
|
tree
2018-04-05
M
ark Abra
h
a
m
C
r
eate groma
c
s/
m
d
r
un
m
od
u
l
e
and mov
e
code there
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Qu
i
et che
c
kpoint reading
commit
|
commitdiff
|
tree
2018-04-03
Mark Abra
h
am
Remo
v
e le
f
tover ment
i
on
o
f twin-range
schem
e
commit
|
commitdiff
|
tree
2018-04-03
M
a
r
k Abrah
a
m
Merge "Merge br
a
n
ch release-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mark Abr
a
ham
Free more memo
r
y in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Mark
A
br
a
ham
Merge
branc
h
releas
e
-2018
commit
|
commitdiff
|
tree
2018-03-27
M
a
r
k Abraham
Clarified mdp o
p
tions relat
i
ng to bonds
commit
|
commitdiff
|
tree
2018-03-27
M
a
rk Abrah
a
m
More gc
c
-8 fixes for
POWER
commit
|
commitdiff
|
tree
2018-03-22
Mark Abraham
Update
d
to p
r
epare for 201
8
.
2 releas
e
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Abraham
Ver
s
ion 20
1
8
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Merge "Me
r
g
e bran
c
h release-20
1
6 into
release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abra
h
a
m
U
pdate release
notes for
2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k Abrah
a
m
Merge branch release
-
2
016 into release-20
1
8
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Upd
a
t
e
u
se of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
M
ark Abraha
m
Update u
s
e of
gpu_id
i
n Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update
use of
g
pu_id in Jen
k
ins
commit
|
commitdiff
|
tree
2018-03-20
Mark Ab
r
aham
A
d
d
help
e
r function
t
o
make
a
vector
f
ro
m
an Array
R
ef
commit
|
commitdiff
|
tree
2018-03-19
M
ark Abraham
Fix VSX SIMD w
i
th gcc
8
commit
|
commitdiff
|
tree
2018-03-14
Mark Abr
a
h
a
m
Make a persisten
t
physical node co
m
municator
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Add more c
o
nst to u
s
e
s
of t
_
commrec an
d
t_inpu
t
rec
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
I
n
troduce cons
t
rain_sha
k
e
commit
|
commitdiff
|
tree
2018-03-13
Mark A
b
ra
h
am
Merge "Mer
g
e branch rele
a
se-2018"
commit
|
commitdiff
|
tree
2018-03-12
M
a
rk Abraha
m
Test
gcc-6
a
n
d cuda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark
Abr
a
h
a
m
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abrah
a
m
F
ixed dv
d
lamb
d
a for S
H
AKE
+
F
E
commit
|
commitdiff
|
tree
2018-02-28
Mark Ab
r
a
h
am
Moved and remo
v
e
d
constraint code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Re
o
rganized c
o
n
s
traint code
commit
|
commitdiff
|
tree
2018-02-27
M
ark Abraham
Fix GPU uti
l
s t
e
st
commit
|
commitdiff
|
tree
2018-02-26
M
a
rk Abr
a
ham
Permit defin
e
.
mdp field to assign
v
alues
commit
|
commitdiff
|
tree
2018-02-26
Mark
A
braham
Organ
i
ze for recording 2016-e
r
a rele
a
s
e notes a
n
d add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enhanced docs of pimpl pointer helper
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
Remove cycle s
u
ppre
s
sion
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
Disallowed cha
n
ge of en
s
emble for checkpoint restart
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
M
erge branch
releas
e
-2016 into release-
2
018
commit
|
commitdiff
|
tree
2018-02-16
Mark
Ab
r
aham
B
u
m
ped patch v
e
rsion
f
or next release
commit
|
commitdiff
|
tree
2018-02-16
Ma
r
k
A
b
raham
Merge bra
n
ch rele
a
se-2018 i
n
to maste
r
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
r
aha
m
Version 2
0
16
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abra
h
am
Use
s
tru
c
t
for checkpoint header contents
commit
|
commitdiff
|
tree
2018-02-14
Mark Abra
h
a
m
Remove re
a
d_checkpoint_state
commit
|
commitdiff
|
tree
2018-02-14
Mar
k
Abraham
Use s
t
d::
v
ect
o
r for checkp
o
i
n
t outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mar
k
Abraham
Merge b
r
anch release-2016 i
n
to rel
e
ase-
2
018
commit
|
commitdiff
|
tree
2018-02-14
Mark
Abraha
m
Fix bu
g
in
chec
k
point er
r
or checking
commit
|
commitdiff
|
tree
2018-02-14
Mark Ab
r
aham
Pre
p
are re
l
ease n
o
tes
for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abrah
a
m
Use death
test only
w
hen supported
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Separate mul
t
i
sim
f
rom commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark
Abra
h
am
Remove
c
o
mmrec from hardware det
e
ction
commit
|
commitdiff
|
tree
2018-02-12
Mark
Ab
r
aham
Analyse threa
d
s on n
o
de before setting affin
i
ti
e
s
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Fi
x
rea
d
i
n
g
old
f
orce field files
commit
|
commitdiff
|
tree
2018-02-09
Mark Ab
r
aham
Me
r
ge
bra
n
c
h
release-2018
commit
|
commitdiff
|
tree
next